Adsorption-induced deformation of mesoporous materials with corrugated cylindrical pores
Adsorption-induced deformation of mesoporous materials with corrugated cylindrical pores
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DOI：
10.1063/5.0025473
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发表时间：
2020-11-21
影响因子：
4.4
通讯作者：
Gor, G. Y.
中科院分区：
文献类型：
--
作者：
Kolesnikov, A. L.;Budkov, Yu A.;Gor, G. Y.
介孔材料在工程应用和承压流体的基础研究中都发挥着重要作用。吸附与吸收剂的变形密切相关，有正反两面。它会导致样品老化或可用于传感技术。在这里，我们报告了具有有序波纹圆柱孔的模型介孔材料吸附引起变形的理论研究。使用局部密度近似中的经典密度泛函理论，我们比较了亚临界和超临界温度下氮气在波纹孔和圆柱形孔中的溶剂化压力。我们的结果证明了亚临界温度下两种几何形状的溶剂化压力之间存在定性差异。这些偏差归因于波纹孔中液桥的形成。然而，在超临界温度下，不会突然形成桥，并且波纹不会定性地改变溶剂化压力等温线。我们相信这些结果有助于分析具有扭曲孔隙的材料的吸附引起的变形。
Mesoporous materials play an important role both in engineering applications and in fundamental research of confined fluids. Adsorption goes hand in hand with the deformation of the absorbent, which has positive and negative sides. It can cause sample aging or can be used in sensing technology. Here, we report the theoretical study of adsorption-induced deformation of the model mesoporous material with ordered corrugated cylindrical pores. Using the classical density functional theory in the local density approximation, we compared the solvation pressure in corrugated and cylindrical pores for nitrogen at sub- and super-critical temperatures. Our results demonstrate qualitative differences between solvation pressures in the two geometries at sub-critical temperatures. The deviations are attributed to the formation of liquid bridges in corrugated pores. However, at super-critical temperatures, there is no abrupt bridge formation and corrugation does not qualitatively change solvation pressure isotherms. We believe that these results could help in the analysis of an adsorption-induced deformation of the materials with distorted pores.